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S9Q : Summary
Code ![](/pdbe/static/images/help.png)
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S9Q
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C16 H14 Cl F3 N4 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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386.756 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
FC(F)(F)c1ccccc1CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(c(c1)CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)20/h1-4,7H,5-6,8-9H2,(H,22,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MITRKIWBJVJRAM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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40 (26 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2020-11-13
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Last modified at ![](/pdbe/static/images/help.png)
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2020-12-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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